A DFT study of structural-stability, Mulliken charges, MEP, FMO, and NLO properties of trans alkenyl substituted chalcones conformers: theoretical study
Haval A. Hussein
Topics & Concepts
Conformational isomerismChemistryPolarizabilityPolarizable continuum modelDensity functional theoryElectronegativityBasis setComputational chemistryTime-dependent density functional theoryEnthalpySolvent effectsCrystallographySolventMoleculeThermodynamicsOrganic chemistryPhysicsFree Radicals and AntioxidantsNonlinear Optical Materials ResearchOrganic Chemistry Cycloaddition Reactions